It has been a long winter/spring. Last year summer I was hopeful most of the pandemic was behind us, and started with fresh energy the autumn season. Well, so did many others. Septembers are always very busy because of this, but this even more than others. In January I took some extra time of, and that worked fairly well (I came back to work a week early, because there was some more urgent work to be finished). But it also made me realize how exhausting the pandemic has been. Fast forward to April. My first travel in over two years.
The 20th birthday of the Chemistry Development Kit (CDK, doi:10.1186/s13321-017-0220-4) was what is I could have expected it to be. The code base of the CDK dates back to at least 1997 but it was formally created in South Bend in September 2000. It was great talking with some 15 experienced and new CDK users and developers. We combined presentation with hacking. The latter is actually quite hard nowadays, since the CDK has been pretty solid for some years now, and the hacking is on really hard things.
Indeed, in my "The State of the CDK" presentation this becomes clear when we compare the recent CDK releases with what downstream tools are using:
Many tools are several CDK releases behind. Only Squonk and Bacting (doi:10.21105/joss.02558) seem to have been able to keep up. And there are many tools missing in this diagram. For example, PaDEL-descriptor (doi:10.1002/jcc.21707) is still using a very old CDK version and everyone loves to see an update based on the latest CDK version. It is used and cited frequently (GScholar, Scholia):
There were many interesting talks about how the CDK support research and make the field of chemistry more FAIR. Other presentations (links are to tweets with coverage) were given by Emma and Jonas. There actually was not that much #cdk20y twitter coverage, it seems. There were also interesting discussions about DECIMER which I blogged about before.
No comments:
Post a Comment